############################################################################### ##此CIF包含接受的数据文章的数据##在IUCrData上发表。它符合##IUCrData作者注释##由IUCrData主持的同行评审## ##结晶信息文件格式的完整详细信息##论文“结晶信息文件(CIF):##S.R.Hall,F.H##艾伦和I.D.布朗【《水晶学报》(1991),A47655-685】## ##核心CIF词典的当前版本可从以下网址获得:## ftp://ftp.iucr.org/pub/cif_core.dic。 ## ##软件可免费用于结构的图形显示##CIF价格。有关信息,请参阅CIF软件页面## http://www.iucr.org/resources/cif/software。## ##此文件可用于##科学界,只要对数据给予适当的归属#从中获得它的物品## ###############################################################################数据_1R_审核创建方法;Olex2 1.3(为OlexSys编译的2020.11.12 svn.r5f609507,GUI svn.r6272);_日志数据验证编号?_日记_日期_电子2022-06-29_日记_日期_接受日期2022-07-14_journal_name_full“IUCrData”_2022年日志_日志卷7_期刊_第7期_日志_页面_第一个0_日志_页面_最后0_日志_纸张_类别HI_日志_纸张_日期10.1107/S2414314622007295_日志编辑代码WM4169_publi_contact_author_name'Antonio Gald\'amez'_公共联系人作者地址; '安东尼奥·高尔德智利大学Ciencias学院库伊米卡省卡西拉653智利圣地亚哥;_发布_联系人_作者_邮件agaldamez@uchile.cl_publ_contact_author_fax电话:056 02 22713888_publ_contact_author_phone'056 02 29787267'_公共_部分_标题;SnTe~0.73(2)~Se~0.27(2)~晶体结构的再细化单晶X射线衍射数据;回路__publ_author_name(发布_作者名称)_公共_作者_脚注_公共_作者_地址“莫里斯,西尔瓦纳”。;莫尔阿凡扎多斯建筑研究中心(CIEAM)研究生维切斯特摩尔猫大学圣米格尔大道3605塔尔卡3480112智利;“天哪,安东尼奥。”。;智利大学Ciencias学院库伊米卡省卡西拉653圣地亚哥智利;_公共_部分_摘要;组成为SnTe~0.73(2)~Se~0.27(2)~的固溶体在NaCl结构类型。;数据_I_审计_创建_方法“SHELXL-2018/3”_化学名称系统;硒化锡碲;_化学名称通用?_化学配方?_化学公式_总和‘Se0.27 Sn Te0.73’_化学配方‘Sn Te0.73 Se0.27’_化学配方重量233.28_化学熔点?_space_group_crystal_system立方_space_group_name_H-M_alt‘F M-3 M’_space_group_name_Holl'-F 4 2 3'回路__空间组符号操作“x,y,z”“-y,x,z”'-x,-y,z'“y,-x,z”“x,-z,y”“x,-y,-z”“x,z,-y”“z,y,-x”“-x,y,-z”'-z,y,x'“z,x,y”“y,z,x”“-y,-z,x”“z,-x,-y”“-y,z,-x”'-z,-x,y'“-z,x,-y”“y,-z,-x”“y,x,-z”“-y,-x,-z”'-x,z,y'“-x,-z,-y”“z,-y,x”“-z,-y,-x”'x,y+1/2,z+1/2'“-y,x+1/2,z+1/2”“-x,-y+1/2,z+1/2”“y,-x+1/2,z+1/2”'x,-z+1/2,y+1/2''x,-y+1/2,-z+1/2'“x,z+1/2,-y+1/2”“z,y+1/2,-x+1/2”'-x,y+1/2,-z+1/2'‘-z,y+1/2,x+1/2’“z,x+1/2,y+1/2”“y,z+1/2,x+1/2”'-y,-z+1/2,x+1/2'“z,-x+1/2,-y+1/2”“-y,z+1/2,-x+1/2”'-z,-x+1/2,y+1/2''-z,x+1/2,-y+1/2'“y,-z+1/2,-x+1/2”“y,x+1/2,-z+1/2”'-y,-x+1/2,-z+1/2'‘-x,z+1/2,y+1/2’'-x,-z+1/2,-y+1/2'“z,-y+1/2,x+1/2”'-z,-y+1/2,-x+1/2'“x+1/2,y,z+1/2”‘-y+1/2,x,z+1/2’“-x+1/2,-y,z+1/2”“y+1/2,-x,z+1/2”'x+1/2,-z,y+1/2''x+1/2,-y,-z+1/2''x+1/2,z,-y+1/2'“z+1/2,y,-x+1/2”“-x+1/2,y,-z+1/2”‘-z+1/2,y,x+1/2’“z+1/2,x,y+1/2”“y+1/2,z,x+1/2”‘-y+1/2,-z,x+1/2’“z+1/2,-x,-y+1/2”“-y+1/2,z,-x+1/2”'-z+1/2,-x,y+1/2'‘-z+1/2,x,-y+1/2’“y+1/2,-z,-x+1/2”“y+1/2,x,-z+1/2”'-y+1/2,-x,-z+1/2'‘-x+1/2,z,y+1/2’“-x+1/2,-z,-y+1/2”“z+1/2,-y,x+1/2”'-z+1/2,-y,-x+1/2'“x+1/2,y+1/2,z”'-y+1/2,x+1/2,z''-x+1/2,-y+1/2,z'“y+1/2,-x+1/2,z”'x+1/2,-z+1/2,y''x+1/2,-y+1/2,-z'“x+1/2,z+1/2,-y”“z+1/2,y+1/2,-x”'-x+1/2,y+1/2,-z''-z+1/2,y+1/2,x'“z+1/2,x+1/2,y”“y+1/2,z+1/2,x”'-y+1/2,-z+1/2,x'“z+1/2,-x+1/2,-y”'-y+1/2,z+1/2,-x''-z+1/2,-x+1/2,y''-z+1/2,x+1/2,-y'“y+1/2,-z+1/2,-x”“y+1/2,x+1/2,-z”“-y+1/2,-x+1/2,-z”'-x+1/2,z+1/2,y'“-x+1/2,-z+1/2,-y”“z+1/2,-y+1/2,x”“-z+1/2,-y+1/2,-x”“-x,-y,-z”“y,-x,-z”“x,y,-z”“-y,x,-z”“-x,z,-y”“-x,y,z”“-x,-z,y”'-z,-y,x''x,-y,z'“z,-y,-x”“-z,-x,-y”“-y,-z,-x”'y,z,-x''-z,x,y'“y,-z,x”“z,x,-y”“z,-x,y”“-y,z,x”'-y,-x,z'“y,x,z”“x,-z,-y”“x,z,y”“-z,y,-x”“z,y,x”'-x,-y+1/2,-z+1/2'“y,-x+1/2,-z+1/2”“x,y+1/2,-z+1/2”“-y,x+1/2,-z+1/2”“-x,z+1/2,-y+1/2”“-x,y+1/2,z+1/2”“-x,-z+1/2,y+1/2”'-z,-y+1/2,x+1/2'“x,-y+1/2,z+1/2”“z,-y+1/2,-x+1/2”'-z,-x+1/2,-y+1/2''-y,-z+1/2,-x+1/2'“y,z+1/2,-x+1/2”'-z,x+1/2,y+1/2'“y,-z+1/2,x+1/2”“z,x+1/2,-y+1/2”‘z,-x+1/2,y+1/2’‘-y,z+1/2,x+1/2’“-y,-x+1/2,z+1/2”“y,x+1/2,z+1/2”“x,-z+1/2,-y+1/2”“x,z+1/2,y+1/2”'-z,y+1/2,-x+1/2'“z,y+1/2,x+1/2”“-x+1/2,-y,-z+1/2”“y+1/2,-x,-z+1/2”'x+1/2,y,-z+1/2'“-y+1/2,x,-z+1/2”“-x+1/2,z,-y+1/2”“-x+1/2,y,z+1/2”“-x+1/2,-z,y+1/2”'-z+1/2,-y,x+1/2''x+1/2,-y,z+1/2'“z+1/2,-y,-x+1/2”'-z+1/2,-x,-y+1/2'“-y+1/2,-z,-x+1/2”“y+1/2,z,-x+1/2”‘-z+1/2,x,y+1/2’“y+1/2,-z,x+1/2”“z+1/2,x,-y+1/2”“z+1/2,-x,y+1/2”‘-y+1/2,z,x+1/2’“-y+1/2,-x,z+1/2”“y+1/2,x,z+1/2”'x+1/2,-z,-y+1/2'“x+1/2,z,y+1/2”'-z+1/2,y,-x+1/2'“z+1/2,y,x+1/2”“-x+1/2,-y+1/2,-z”“y+1/2,-x+1/2,-z”“x+1/2,y+1/2,-z”'-y+1/2,x+1/2,-z''-x+1/2,z+1/2,-y''-x+1/2,y+1/2,z''-x+1/2,-z+1/2,y''-z+1/2,-y+1/2,x'“x+1/2,-y+1/2,z”“z+1/2,-y+1/2,-x”“-z+1/2,-x+1/2,-y”“-y+1/2,-z+1/2,-x”'y+1/2,z+1/2,-x''-z+1/2,x+1/2,y'“y+1/2,-z+1/2,x”“z+1/2,x+1/2,-y”'z+1/2,-x+1/2,y''-y+1/2,z+1/2,x''-y+1/2,-x+1/2,z'“y+1/2,x+1/2,z”'x+1/2,-z+1/2,-y'“x+1/2,z+1/2,y”'-z+1/2,y+1/2,-x'“z+1/2,y+1/2,x”_单元格长度a 6.1595(5)_单元格长度b 6.1595(5)_单元格长度c 6.1595(5)_单元格角度α90_单元格_角度_贝塔90_单元格角度伽马90_单元格_卷233.69(6)_单元格formula_units_Z 4_单元格_测量_刷新_使用553_单元格_测量值_最小值5.74_单元格_测量_高度_最大值39.79_电池_测量_温度150(2)_exptl_crystal_description“八面体”_exptl_crystal_color黑色_exptl晶体尺寸最大0.100_exptl_晶体_尺寸_内径0.080_exptl晶体尺寸最小0.070_exptl晶体密度衍射6.631_exptl晶体密度测量?_exptl_crystal_density_method方法?_exptl_晶体_F_000 389_出口_吸收_效率_ u 23.607_exptl_absorpt_correction_type多扫描_exptl_absorpt_process_details(导出吸收过程详细信息);(SADABS公司; 克劳斯等。, 2015);_exptl_吸收_修正_最小0.103_exptl _吸收_校正_最大值0.25_衍射环境温度150(2)_衍射源“Enraf Nonius FR590”_衍射_辐射_类型MoK\a_衍射辐射波长0.71073_衍射辐射单色石墨_衍射_测量_设备类型“Nonius KappaCCD”_diffrin_measurement_device“角站上的95mm CCD摄像机”_衍射_测量_方法“CCD旋转图像,薄片”_差异检测器“CCD板”_衍射探测器面积土壤平均值9_衍射_反射_编号396_diffren_refns_av_R等效物0.0424_diffrn_reflns_av_unetI/netI差异0.0411_衍射_refns_theta_min 5.735_衍射_反射_热_最大29.976_diffrin_refns_theta完整25.242_衍射_测量_分数_热_最大值1.000_衍射_测量_分数_高度_满1.000_衍射反射极限h最小值-8_衍射反射极限h最大值8_衍射_反射_极限_k最小值-7_衍射反射极限k最大值8_衍射反射极限最小值-6_衍射反射极限最大值8_细化特殊细节?_refns_number_total参考号_总数33_refns_number_gt参考号33_reflns_threshold_expression“I>2\s(I)”_细分_ls_structure_factor_cef Fsqd_refine_ls_matrix_type已满_refine_ls_R_因子_全部0.0447_细化_ls_R_系数_gt 0.0447_细化_ls_wR_factor_gt 0.1149_细化_ls_wR_factor_ref 0.1149_精炼_ls_goodness_of_fit_ref 1.485_细化_限制_全部1.485_细化_ls_number_reflns 33_细化_ls_number_parameters 4_细化_ls_number_restraints 0_refine_ls_hydrogen_treaction未定义_细化_权重_方案计算_细化_权重_详细信息'w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+1.8772P]其中P=(Fo^2 ^+2Fc^2 ^)/3'_atom_sites_solution_hydrogens。_atom_sites_solution_primary?_atom_sites_solution_secondary?_细化_ls_shift/su_max 0.000_细化_ls_shift/su平均值0.000_精炼密度最大值1.921_精细度偏差最小值-1.840_refine_ls_extinction_method无_refine_ls_extinction_cef。回路__原子类型符号_原子类型描述_atom_type_scat_dispersion_real格式_atom_type_scat_dispersion_imag_原子类型类别源“硒”“硒”-0.0929 2.2259“国际表格C卷表4.2.6.8和6.1.1.4”“锡”-“锡”-0.6537 1.4246“国际表格C卷表4.2.6.8和6.1.1.4”“茶”“茶”-0.5308 1.6751“国际表格C卷表4.2.6.8和6.1.1.4”_计算数据收集;收集(布鲁克,1997-2004);_计算单元格定义;Dirax/lsq(杜伊斯伯格等。, 2003);_计算数据还原;评估CCD(Duisenberg等。, 2003);_计算结构解决方案;油x2.溶剂(布尔希斯等。, 2015);_计算_结构_定义;SHELXL(谢尔德里克,2015);_计算机_计算器_图形;有机发光二极管2(多洛曼诺夫等。, 2009);_计算_发布_材料;publiCIF(西里普,2010);回路__原子站点类型符号_原子站点标签_原子站点分形x_原子站点分形_原子_位_分形_z_原子_站点_U_iso_or_equiv_原子站点地址类型_原子网站地址标签_原子站点占用_atom_site监控程序集_原子站点监控程序组锡锡0.000000 0.000000 0.00000 0.000000 0.0199(10)单位。Te Te 0.000000 0.000000 0.500000 0.0330(12)Uani和0.73(2)。硒0.000000 0.000000 0.500000 0.0330(12)Uani和0.27(2)。回路__原子网站标签_原子_现场_日产_U_11_原子_现场_日产_U_22_原子_地点_尼索_U_33_原子_现场_日产_U_12_原子_现场_日产_U_13_原子_现场_日产_U_23锡0.0199(10)0.0199(0)0.0199Te 0.0330(12)0.0330硒0.0330(12)0.0330_地理_特殊_详细信息;所有esd(两个l.s.平面之间二面角的esd除外)使用全协方差矩阵进行估计在估计距离、角度的esd时单独考虑和扭转角;细胞参数中esd之间的相关性仅为当它们由晶体对称性定义时使用。近似(各向同性)细胞esds的处理用于估计涉及l.s.平面的esds。;回路__地理绑定原子站点标签1_地理绑定原子站点标签2_地理绑定站点对称2_地理绑定状态_geom_bond_publ标志锡-碲49_554 3.0798(3)?锡-碲合金。3.0798(3) ?锡-碲1_554 3.0798(3)?锡-碲合金25_544 3.0798(3)?锡-碲合金25_554 3.0798(3)?锡-碲49_454 3.0798(3)?回路__地理角度原子站点标签1_地理角度原子站点标签2_地理角度原子站点标签3_地理角度场地对称1_地理角度场地对称3_地理角度_地理角度ubl标志Te锡Te 49_554。90.0 ?Te-Sn-Te 49_554 1_554 90.0?碲锡碲。1_554 180.0 ?Te-Sn-Te 49_554 25_544 90.0?碲锡碲。25_544 90.0 ?Te-Sn-Te 1_554 25_544 90.0?Te-Sn-Te 49_554 25_554 90.0?Te-Sn-Te。25_554 90.0 ?Te-Sn-Te 1_554 25_554 90.0?Te-Sn-Te 25_544 25_554 180.0?Te-Sn-Te 49_554 49_454 180.0?碲锡碲。49_454 90.0 ?Te-Sn-Te 1_554 49_454 90.0?Te-Sn-Te 25_544 49_454 90.0?Te-Sn-Te 25_554 49_454 90.0?锡-碲-锡49。90.0 ?锡-碲-锡49 1_556 90.0?锡-碲-锡。1_5 56 180.0英寸?锡-碲-锡49 25_545 90.0?锡-碲-锡。25_545 90.0 ?锡-碲-锡1_556 25_545 90.0?锡-碲-锡49 25 90.0?锡-碲-锡。25 90.0 ?锡-碲-锡1_556 25 90.0?锡-碲-锡25_545 25 180.0?锡-碲-锡49 49_455 180.0?锡-碲-锡。49_455 90.0 ?锡-碲-锡1_556 49_455 90.0?锡-碲-锡25_545 49_455 90.0?锡-碲-锡25 49_455 90.0?_货架空间组注释;用于这种细化的对称性是唯一定义的由以下循环执行,该循环应始终用作对称信息优先于上述空间组名称。它们仅用作注释。;_货架_估计_吸收T_最小值0.201_货架_估计_吸收T_最大值0.289_shelx _ hkl文件;-1 -1 -1 12.54 3.00 11 -1 1 13.17 2.96 11 1 1 17.11 2.95 1-1 1 -1 16.92 2.98 21 1 1 17.76 2.97 2-1 -1 1 17.04 2.97 2-1 1-1 14.52 3.00 10 0 -2 7352.20 1037.24 10 0 2 9999.99 1034.73 10 0 2 9448.87 1038.42 2-2 0 0 8187.76 1039.57 20 2 0 9291.68 1039.26 2-2 2 0 7933.70 993.28 20 -2 2 9051.44 993.29 20 2 -2 8730.30 990.28 10-2 2 8419.82 989.36 12 0 2 9201.96 993.35 22 0 2 8651.74 989.12 12 -2 0 7791.74 989.12 10 2-2 8417.84 993.34 2-2 0 -2 8639.17 993.24 20 -2 -2 8852.77 989.71 1-2 -2 -2 6519.58 738.48 12 2 -2 5509.90 737.76 12 -2 2 6387.61 736.73 12 2 2 6604.27 740.36 2-2 2 -2 6644.29 739.57 2-2 2 -2 6665.55 738.50 1-2 -2 2 6113.67 740.41 22 2 2 6545.74 737.09 11 -3 1 36.39 4.41 13 -1 1 36.00 4.44 21 3 -1 33.80 4.38 11 -1 3 33.48 4.39 2-3 -1 -1 38.48 4.36 23 -1 1 40.96 4.37 11 -1 3 40.09 4.41 1-1 -1 -3 32.12 4.50 11 3 -1 30.91 4.36 21 1 -3 30.17 4.68 11 -3 1 37.24 4.45 23 1 1 39.75 4.40 2-1 1 -3 29.79 4.41 1-1 -1 3 33.81 4.51 21 1 3 32.20 4.52 2-1 -3 1 35.67 4.38 23 1 1 38.56 4.36 1-1 3 -1 38.30 4.38 2-1 3 -1 26.18 4.36 1-3 1 -1 37.08 4.39 21 1 3 35.38 4.37 11 -1 -3 22.90 4.51 1-1 1 -3 41.04 4.40 23-1 3 23.78 3.74 21 -3 3 23.94 3.73 2-3 3 1 31.29 3.59 23 -3 1 31.06 3.62 13-3 1 38.30 3.75 21 3 -3 19.87 4.43 13 -1 3 31.53 3.77 11 -3 3 27.44 3.60 1-1 -3 3 30.05 3.72 2-3 3 -1 35.97 3.60 23 1 3 23.52 3.68 2-3 1 -3 30.10 3.60 2-1 3 -3 32.37 3.61 21 -3 -3 19.47 3.68 11 3 3 23.90 3.67 13 1 3 36.54 3.63 13 -3 3 47.24 5.72 13 -3 3 54.85 6.03 23 3 3 52.58 5.70 1-3 -3 3 46.69 5.75 2-3 3 -3 43.28 5.79 23 3 3 50.24 5.91 20 0 4 4404.45 501.87 10 4 0 4367.35 504.38 20 0 4 4386.90 504.51 2-4 0 0 4210.50 504.21 20 4 -2 4047.55 472.95 24 -2 0 4199.65 470.91 10 -4 2 4030.34 471.09 1-4 2 0 4045.33 472.87 20 4 -2 4313.46 472.05 12 0 4 3978.04 473.20 22 0 4 3973.69 471.11 10 -2 -4 4156.97 471.99 12 4 0 3311.12 474.26 1-4 0 -2 4211.71 472.73 24 0 2 4151.81 470.81 10 -2 4 4229.77 470.72 12 4 0 3860.10 471.03 1-2 4 0 4176.44 472.68 20 -2 4 4108.61 472.98 22 -4 0 4112.55 471.01 12-4 2 3453.79 395.14 12 -2 4 3447.76 395.05 12 4 -2 3655.56 396.50 14 -2 2 3418.99 395.01 14 -2 2 3303.88 396.98 22 -4 2 3464.41 396.87 22 -2 4 3388.80 396.94 24 2 2 3410.30 395.07 1-2 4 -2 3392.12 396.72 22 2 4 3237.01 395.18 1-4 2 -2 3318.39 396.67 2-2 -4 2 3406.06 397.32 22 2 4 3485.52 396.98 22 4 2 3111.03 395.70 14 2 2 3457.56 397.33 2-2 2 -4 3627.68 396.62 2-2 -2 4 3615.01 396.97 20 4 -4 2906.31 325.35 24 -4 0 2672.75 324.04 1-4 4 0 2854.84 325.34 2-4 0 -4 2839.80 325.34 20 -4 -4 2824.27 324.38 10 -4 4 2873.40 324.04 14 4 0 2814.07 324.05 14 0 4 2794.94 325.43 20-4 4 2735.72 325.46 24 0 4 2751.27 324.05 14 -2 4 1896.68 232.77 2-2 -4 -4 1827.18 232.09 14 -4 2 1629.75 232.85 22 -4 4 2239.27 231.01 1-4 4 2 2029.71 231.93 22 -4 4 1770.26 233.01 24 -4 2 2044.04 231.00 14-2 4 2056.18 231.01 14 4 2 1957.56 231.23 1-4 2 -4 2028.97 231.96 2-2 4 -4 2069.61 231.97 24 2 4 2070.56 231.02 12 4 4 2063.67 231.16 1-4 4 -2 2018.90 231.93 22 4 4 2058.82 232.27 2-2 -4 4 2125.42 232.67 24 2 4 1929.53 232.35 2-4 -2 4 1859.59 232.86 24 -4 4 985.83 117.00 1-4 4 -4 1068.96 117.53 24 4 4 941.20 118.88 24 4 4 1006.77 117.37 1-4 -4 4 1023.93 118.43 21 -1 5 42.68 4.87 1-5 -1 -1 48.56 4.99 2-5 1 1 43.78 5.00 2-1 5 1 48.57 4.91 25 -1 1 50.03 4.88 11 5 -1 31.10 4.90 11 -5 1 37.95 4.85 11 -1 5 34.59 5.44 21 5 -1 38.94 4.89 25 1 1 45.82 4.88 11 -5 -1 33.93 4.83 11 5 1 41.25 4.87 2-5 -1 1 46.84 4.95 21 1 5 38.98 5.03 21 1 5 35.66 4.84 1-1 -1 5 34.58 5.08 2-5 1 -1 44.47 4.93 2-1 5 -1 45.21 4.88 25 -3 1 48.50 4.37 11 5 -3 44.72 4.29 23 -1 5 27.53 4.90 21 -5 3 34.05 4.68 21-5 3 39.76 4.45 13 -1 5 33.12 4.34 1-5 3 1 43.95 4.49 2-3 -1 5 25.42 4.62 23 1 5 33.81 5.32 2-5 3 -1 36.16 4.43 2-3 1 -5 35.44 4.57 2-1 -5 3 32.61 4.60 23 1 5 22.15 4.21 15 3 1 35.70 4.31 1-1 5 -3 37.13 4.20 21 -5 -3 25.74 4.46 11 -3 5 32.33 4.30 11 -3 5 35.28 5.72 25 -1 3 22.96 5.09 25 -1 3 34.36 4.36 13 5 -1 25.05 5.38 1-3 5 1 33.40 4.40 23 -5 1 41.83 4.32 1-5 -1 -3 33.48 4.32 2-3 5 -1 44.30 4.47 2-1 -3 5 36.24 4.96 2-5 1 -3 42.18 4.31 23 -5 -1 38.25 4.18 11 3 5 28.10 5.04 25 1 3 30.29 4.24 15 1 3 34.87 5.11 21 3 5 29.32 4.37 1-1 3 -5 36.83 4.41 23-3 5 39.63 5.16 13 -5 3 49.47 5.11 15 -3 3 42.96 5.12 1-3 5 3 34.75 5.28 2-5 3 3 65.88 5.37 2-3 -5 3 56.22 5.30 2-5 3 -3 54.62 5.17 2-3 5 -3 40.85 5.31 2-3 3 -5 32.91 5.08 23 3 5 44.04 6.32 23 5 3 46.11 5.69 2-3 -3 5 35.27 5.89 23 3 5 39.01 5.04 15 3 3 47.93 5.70 25 3 3 37.82 5.07 1-5 -3 3 43.12 5.47 23 5 3 31.90 5.14 11 -5 5 33.06 4.65 15 -1 5 40.18 4.55 1-5 5 1 28.35 5.09 25 -5 1 29.28 5.39 15 -5 -1 37.17 4.32 15 1 5 17.59 6.82 2-5 5 -1 29.18 5.22 25 5 1 33.08 4.95 1-5 1 -5 33.24 4.89 2-1 -5 5 46.74 8.00 2-1 5 -5 43.68 4.80 25 1 5 35.46 4.31 13 -5 5 36.91 4.44 15 -5 3 34.57 4.64 15 -3 5 41.17 4.58 1-5 5 3 45.61 6.31 2-5 5 -3 40.60 5.76 2-5 3 -5 28.87 4.87 25 3 5 30.71 5.12 15 5 3 33.97 4.87 1-3 5 -5 35.29 4.97 25-5 5 26.09 3.99 1-5 5 5 11.45 7.20 2-5 5 -5 21.69 6.68 25 5 5 20.39 3.50 10 6 0 1763.05 196.97 20 0 6 1676.79 196.05 1-6 0 0 1686.10 196.93 20 0 6 1615.41 197.06 26 0 0 1738.52 196.00 12 0 6 1515.96 182.74 16 -2 0 1554.20 182.69 10 6 2 1576.41 183.54 2-6 2 0 1585.27 183.47 20 6-2 1672.91 183.49 20 -6 2 1566.38 183.85 2-6 -2 0 1472.17 184.13 26 2 0 1672.94 182.68 16 4 0 1105.60 128.09 10 6 -4 1141.52 128.86 26 -4 0 1087.44 128.04 1-6 4 0 1093.11 128.59 24 0 6 1122.40 128.05 12 6 0 1585.14 191.15 2-2 6 0 1697.87 190.10 2-6 0 2 1557.16 190.16 22 -6 0 1560.05 189.54 16 0 2 1642.65 189.33 16 0 2 1632.97 190.53 2-6 0 -2 1760.50 190.14 20 -2 6 1645.18 189.34 1-6 -2 -2 1293.71 154.95 2-6 2 2 1424.01 154.25 22 6 -2 1331.31 154.59 26 -2 2 1247.69 153.61 1-2 6 2 1258.22 154.30 22 -2 6 1372.39 153.62 12 -6 2 1390.27 153.68 12 6 2 1262.89 154.35 2-2 6-2 1288.82 154.29 26 2 2 1380.96 153.62 1-6 2 -2 1305.20 154.27 2-6 -2 2 1314.63 154.37 22 2 6 1381.88 153.60 12 -6 -2 1351.58 153.98 1-6 4 2 904.33 99.68 24 -2 6 779.97 99.24 12 -6 4 874.58 99.27 16-4 2 868.61 99.20 1-2 6 -4 851.46 99.74 2-6 4 -2 842.23 99.69 2-4 2 -6 822.78 99.69 26 4 2 898.75 99.31 14 2 6 887.26 99.24 1-4 6 0 1173.63 132.24 20 -4 6 1216.67 131.71 1-6 0 -4 1108.00 132.37 24 -6 0 1090.25 131.75 16 0 4 1107.77 131.70 16 -2 4 836.42 98.95 14 -6 2 877.23 98.98 12 -4 6 853.67 98.96 1-4 6 2 876.79 99.40 24 -6 -2 866.66 99.09 1-4 6 -2 881.62 99.40 2-6 2 -4 840.93 99.44 2-2 4 -6 811.28 99.47 26 2 4 861.46 99.00 1-4 6 4 501.98 55.73 2-6 4 4 521.76 55.87 24 -6 4 490.15 55.50 14 -4 6 469.53 55.46 16 -4 4 477.67 55.44 14 4 6 488.35 55.46 16 4 4 476.30 55.41 1-4 4 -6 441.20 55.79 2-6 4 -4 470.09 55.80 2-4 6-4 457.05 55.70 26 -6 0 492.06 53.13 1-6 6 0 433.40 53.46 26 0 6 446.81 52.85 12 -6 6 380.15 43.97 16 -2 6 385.11 43.92 16 -6 2 409.75 44.12 1-6 6 2 362.18 44.45 2-6 2 -6 372.43 44.51 2-6 6-2 339.32 44.27 26 2 6 401.72 43.92 16 -6 -2 407.24 44.64 1-2 6 -6 343.27 44.52 24-6 6 221.05 25.69 16 -4 6 230.19 25.68 16 -6 4 218.01 25.94 1-6 4 -6 198.10 29.93 2-4 6 -6 207.21 28.48 26 4 6 206.80 26.18 16 -6 6 96.46 13.69 1-1 7 1 45.36 4.68 2-7 1 1 34.34 5.03 21 7 -1 23.51 3.93 21 -1 7 28.78 4.00 1-7 -1 -1 29.39 4.54 27 -1 1 32.37 4.11 11 7 1 33.44 4.19 2-7 -1 1 28.01 4.02 27 1 1 39.94 3.99 1-1 7 -1 30.36 4.31 21 1 7 26.14 3.87 1-7 1 -1 26.91 4.50 2-1 7 3 36.49 5.27 21 7 -3 48.20 5.85 21 -7 3 39.21 4.67 13 -1 7 34.30 4.61 17 -3 1 29.04 4.89 1-7 3 1 39.78 5.93 21 7 3 31.31 5.07 27 -3 -1 39.85 4.49 1-1 7 -3 27.04 5.53 27 3 1 30.06 5.00 1-7 3 -1 30.66 5.33 23 1 7 30.22 4.45 17 5 -1 24.99 5.95 1-7 5 1 13.86 6.60 21 -7 5 30.08 4.59 15-1 7 32.05 4.75 17 -5 1 35.92 5.38 1-7 5 -1 25.13 7.23 27 5 1 10.28 6.44 17-5-1 31.50 4.51 15 1 7 32.20 4.48 1-1 7 -5 28.89 7.45 23 -7 1 49.86 5.21 1-7 1 3 40.52 7.37 2-3 7 1 34.65 6.27 2-7 -1 -3 24.03 6.88 21 -3 7 33.05 4.86 17 -1 3 41.03 4.99 1-7 -1 3 41.01 7.30 23 -7 -1 38.47 5.29 17 1 3 38.30 4.99 1-3 7 -1 37.97 5.94 2-7 1 -3 36.09 6.49 23 -7 3 35.00 4.32 17 -3 3 37.42 4.80 1-3 7 3 21.67 6.65 2-7 3 3 17.42 7.73 23 -3 7 35.62 4.63 13 -7 -3 23.03 5.20 1-3 7 -3 34.66 5.88 23 3 7 19.85 4.50 17 3 3 29.73 4.29 1-7 3 -3 30.66 7.05 2-3 7 5 24.30 9.41 2-7 5 3 15.73 6.14 23 -7 5 26.29 4.07 17 -5 3 19.07 5.24 15 -3 7 19.60 3.94 1-3 7 -5 5.66 7.66 2-5 3 -7 12.32 5.96 2-7 5 -3 4.11 6.98 25 3 7 24.19 5.61 17 -5 -3 24.66 5.37 1-5 7 1 19.02 6.44 25 -7 1 25.96 5.19 11 -5 7 32.34 5.09 17 -1 5 26.70 4.63 17 1 5 35.32 5.01 1-5 7 -1 19.72 6.34 2-7 1 -5 20.21 7.33 25 -7 -1 37.71 6.49 15 -7 3 14.90 4.28 17 -3 5 20.98 3.88 13 -5 7 9.14 4.07 1-7 3 5 8.97 13.02 2-5 7 3 13.25 6.77 2-7 3 -5 7.26 8.71 2-5 7 -3 -3.99 6.64 2-3 5 -7 13.92 8.08 25 -7 -3 20.60 5.97 17 3 5 13.98 5.61 15 -7 5 4.09 5.27 15 -5 7 20.05 6.84 17 -5 5 9.84 7.96 17 -7 1 18.53 8.96 17 -1 7 19.62 6.67 17 1 7 -4.92 4.91 17 -7 -1 19.75 8.60 17 -3 7 10.47 7.89 17 -7 3 10.10 11.01 13 -7 7 22.80 10.55 17 3 7 6.60 10.06 17-7-3 6.07 9.19 17 -5 7 -4.30 13.16 15 -7 7 8.74 9.99 17 -7 5 -8.14 12.36 18 0 0 588.26 69.25 10 8 0 582.80 69.57 2-8 0 0 627.40 69.58 28 -2 0 474.87 57.22 10 8 -2 493.09 58.03 20 8 2 518.86 58.01 28 2 0 484.73 57.28 1-8 2 0 499.43 57.70 22 0 8 514.54 57.36 10 8 4 244.03 35.60 28 4 0 289.48 34.08 1-8 4 0 257.92 35.38 20 8 -4 259.27 35.55 24 0 8 310.93 33.82 18 -4 0 299.61 34.03 18 -6 0 150.48 17.91 16 0 8 139.76 17.55 18 0 2 490.49 55.80 1-2 8 0 469.79 56.18 22 -2 8 398.44 47.74 1-2 8 2 394.79 48.19 28 -2 2 408.84 47.74 1-8 2 2 445.71 48.88 2-2 8 -2 384.26 48.03 22 2 8 446.19 47.74 1-8 2 -2 414.53 48.67 28 2 2 417.44 47.74 1-8 4 2 302.69 32.10 24 -2 8 263.49 30.94 18 -4 2 265.74 31.23 1-2 8 4 261.57 32.15 2-8 4 -2 270.84 31.65 2-2 8 -4 246.34 32.08 28 4 2 245.82 31.00 14 2 8 273.57 31.18 18 -4 -2 298.71 31.37 18 -6 2 146.97 17.07 16 -2 8 124.24 16.06 18 -6 -2 151.72 18.03 16 2 8 122.97 17.29 1-4 8 0 286.25 34.72 2-8 0 -4 263.98 34.81 28 0 4 296.55 33.56 18-2 4 275.01 30.77 1-8 2 4 279.35 33.10 22 -4 8 246.66 30.93 1-4 8 2 259.86 32.48 28 2 4 263.70 30.85 1-4 8 -2 272.62 31.78 2-8 2 -4 261.33 31.73 24 -4 8 183.64 21.30 14 -8 4 190.08 21.41 18 -4 4 183.65 21.32 14 4 8 164.41 21.87 18 4 4 162.93 22.20 18 -6 4 96.71 15.52 16 -4 8 75.25 12.87 18 -6 -4 114.86 17.89 18 0 6 138.27 16.32 18 -2 6 137.12 16.37 12 -6 8 137.35 16.98 18 2 6 125.65 17.23 18 -4 6 65.00 13.19 14 -6 8 83.65 12.01 1-9 1 1 34.64 9.05 29 1 -1 26.41 4.67 1-1 9 1 23.61 10.07 29 -1 1 37.75 6.23 19 -1 -1 21.81 5.94 1-9 1 -1 22.56 10.28 29 1 1 24.87 6.15 1-1 9 -1 4.96 9.62 29-3 1 14.64 5.14 1-9 3 1 7.03 17.40 23 -1 9 14.84 3.77 19 3 -1 10.56 6.60 13 1 9 17.10 5.08 1-9 3 -1 19.76 16.65 29 3 1 3.91 8.15 19 -3 -1 29.59 7.35 19 -5 1 19.11 6.18 15-1 9-2.17 6.07 19 -5 -1 2.95 10.67 15 1 9 12.76 8.69 19 -1 3 10.63 5.29 1-3 9 1 27.35 12.83 2-9 1 3 3.92 12.59 29 1 3 24.29 5.27 1-3 9 -1 32.52 12.38 29 -3 3 0.54 3.68 13 -3 9 8.53 3.59 19 3 3 10.78 5.62 19 -3 -3 7.14 6.94 19 -5 3 0.41 14.21 15 -3 9 7.04 7.37 15 3 9 -1.76 12.46 19 -5 -3 4.81 15.08 19 -1 5 8.36 8.96 19 1 5 15.14 10.69 13 -5 9 0.66 10.73 19 -3 5 13.66 8.73 19 3 5 -18.41 13.60 110 0 0 189.15 23.08 110 -2 0 125.65 16.22 110 2 0 127.35 16.56 110 -4 0 77.63 14.58 14 0 10 41.77 12.26 110 0 -2 114.70 17.28 110 0 2 119.16 15.35 110 -2 2 114.64 15.73 110 2-2 104.23 17.08 110 2 2 108.94 15.49 110 -2 -2 112.82 13.85 110 -4 2 70.96 11.16 110 4 -2 50.19 14.03 14 -2 10 58.28 11.44 110 -4 -2 70.86 13.63 110 0 4 59.04 13.56 110 -2 4 53.86 13.45 110 2 4 40.98 13.93 110 -2 -4 92.48 12.78 111 -1 1 6.39 11.58 111 1 -1 24.50 16.94 111 1 1 11.64 18.54 111 -1 -1 27.90 18.42 10 0 0 0.00 0.00;_shelx _hkl校验和75935_搁置文件;TITL import_flags1单位:Fm-3m#225导入标记1.res由SHELXL-2018/3于2022年7月8日11:06:41创建REM重置为Fm-3m#225手机0.71073 6.1595 6.1595 61595 90 90 90零4 0.0005 0.0005 0.00050.0005 0 0LATT 4型对称-Y、+X、+Z对称-X,-Y,+Z对称+Y、-X、+ZSYMM+X、-Z、+YSYMM+X,-Y,-ZSYMM+X、+Z、-YSYMM+Z、+Y、-X对称-X,+Y,-Z对称-Z,+Y,+XSYMM+Z、+X、+Y对称+Y、+Z、+XSYMM-Y、-Z、+XSYMM+Z,-X,-YSYMM-Y、+Z、-X符号-Z、-X、+Y对称-Z,+X,-YSYMM+Y、-Z、-X对称+Y、+X、-Z对称-Y、-X、-Z对称-X,+Z,+Y对称-X,-Z,-YSYMM+Z、-Y、+XSYMM-Z、-Y、-XSFAC硒锡碲单元1.07 4 2.93列表4!自动插入。将6改为4表示CHECKCIF!!EADP Te Se公司EXYZ Te Se公司L.S.第8页平面图1尺寸0.10 0.08 0.07温度-150(2)行为OMIT-3 60REM(快速眼动)REM(快速眼动)REM(快速眼动)雷姆巴斯夫0.50092WGHT 0.058300 1.877200自由值0.34440 0.26837序号2 0.000000 0.000000 0.0000000 10.02083 0.01987 0.01987=0.01987 0.00000 0.00000 0.00000TE 3 0.000000 0.000000 0.500000-20.02083 0.03301 0.03301=0.03301 0.00000 0.00000 0.00000瑞典1 0.000000 0.000000 0.500000 20.02083 0.03301 0.03301=0.03301 0.00000 0.00000 0.00000HKLF 4号机组Fm-3m#225中的REM import_flags1所有数据的REM wR2=0.1149,GooF=S=1.485,受限GooF=1.485对于33 Fo>4sig(Fo),REM R1=0.0447;对于所有33个数据,REM R R1=00447使用0约束优化REM 4参数结束WGHT 0.0583 1.8775REM最高差值峰值1.921,最深孔-1.840,1σ水平0.666问题1 0.1179-0.1179 0.6179 10.16667 0.05 1.92;_搁置_校验和4524